Mol:COX00054
From Metabolomics.JP
42785
CDK 9/16/09,17:6
75 76 0 0 0 0 0 0 0 0999 V2000
10.6603 7.1550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 4.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6592 3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7196 4.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1181 4.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2573 4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5822 6.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1837 5.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 3.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8723 5.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2708 6.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 -2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 -3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5422 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9407 1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3860 0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 -0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 8.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0632 4.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8363 7.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0632 7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2163 8.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 -7.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 39 1 0 0 0 0
2 17 2 0 0 0 0
3 22 1 0 0 0 0
3 69 1 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 29 2 0 0 0 0
7 34 2 0 0 0 0
8 40 1 0 0 0 0
8 75 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 47 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
10 48 1 0 0 0 0
11 27 1 0 0 0 0
11 34 1 0 0 0 0
11 60 1 0 0 0 0
12 29 1 0 0 0 0
12 32 1 0 0 0 0
12 64 1 0 0 0 0
13 23 1 0 0 0 0
13 65 1 0 0 0 0
13 66 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 27 1 0 0 0 0
23 26 1 0 0 0 0
23 29 1 0 0 0 0
23 51 1 0 0 0 0
24 30 1 0 0 0 0
24 54 1 0 0 0 0
25 31 2 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 35 2 0 0 0 0
28 36 1 0 0 0 0
30 33 2 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
35 37 1 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
36 68 1 0 0 0 0
37 40 2 0 0 0 0
37 70 1 0 0 0 0
38 40 1 0 0 0 0
38 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
S SKP 6
NAME Methionine_Enkephalin
ID COX00054
FORMULA C27H35N5O7S
EXACTMASS 573.225719189
AVERAGEMASS 573.6623000000001
SMILES [H]C([H])(c(c2[H])c(c(c(c2[H])O[H])[H])[H])C([H])(N([H])[H])C(N(C(C(N(C(C(N(C(C([H])([H])c(c1[H])c(c(c(c1[H])[H])[H])[H])([H])C(N(C([H])(C(=O)O[H])C([H])([H])C(SC([H])([H])[H])([H])[H])[H])=O)[H])=O)([H])[H])[H])=O)([H])[H])[H])=O
M END
